Information card for entry 4026467

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: COc1ccc(cc1)N1C(=O)[C@@H](C21CCCCC2)O
• Title of publication: Entrapment and Kinetic Resolution of Stabilized Axial and Equatorial Conformers of Spiro-β-lactams
• Authors of publication: Naveen Anand; Bhahwal A. Shah; Munish Kapoor; Rajinder Parshad; Rattan L. Sharma; Maninder S. Hundal; Ajay P. S. Pannu; Prasad V. Bharatam; Subhash C. Taneja
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5999 - 6006
• a: 5.875 ± 0.005 Å
• b: 9.353 ± 0.004 Å
• c: 12.52 ± 0.005 Å
• α: 90°
• β: 97.43 ± 0.005°
• γ: 90°
• Cell volume: 682.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No